基于网络药理学和分子对接研究白花蛇舌草和半枝莲药对治疗宫颈癌的作用机制  

Mechanism of Hedyotis diffusa and Scutellaria barbata in treatment of cervical cancer based on network pharmacology and molecular docking

作　　者：吴朗杰 赵春燕 战丽彬[1] WU Lang-jie;ZHAO Chun-yan;ZHAN Li-bin(School of Chinese Medicine&School of Integrated Chinese and Western Medicine,Nanjing University of Chinese Medicine,Nanjing 210023,China)

机构地区：[1]南京中医药大学中医学院·中西医结合学院,江苏南京210023

出　　处：《中草药》2021年第4期1049-1058,共10页Chinese Traditional and Herbal Drugs

基　　金：国家自然科学基金资助项目(81730111);江苏省双创团队资助项目(20182036)。

摘　　要：目的通过网络药理学与分子对接方法探究白花蛇舌草Hedyotis diffusa和半枝莲Scutellaria barbata药对治疗宫颈癌的潜在活性成分及作用机制。方法通过中药系统药理学数据库分析平台(TCMSP)和STITCH数据库搜集白花蛇舌草和半枝莲药对的活性成分和靶点,在DisGeNET网站下载宫颈癌疾病靶点;以String平台数据为基础,利用Cytoscape软件构建白花蛇舌草和半枝莲药对与宫颈癌共同靶点的蛋白质-蛋白质相互作用(protein-protein interaction network,PPI)网络;利用CytoHubba筛选信号通路关键基因(hub基因),构建靶点的拓扑网络图;绘制"活性成分-靶点-通路"网络图;采用Schrodinger软件对活性成分与靶点进行分子对接。结果 "活性成分-靶点-通路"网络显示,白花蛇舌草和半枝莲药对有25个主要活性成分,38个主要靶点,与18个信号通路有关。分子对接结果显示,白花蛇舌草和半枝莲药对25个活性成分与38个靶点部分或全部对接成功。结论白花蛇舌草和半枝莲药对通过多成分、多靶点、多通路参与宫颈癌细胞凋亡。Objective To study the active ingredients and mechanism of Hedyotis diffusa and Scutellaria barbata in the treatment of cervical cancer based on network pharmacology and molecular docking. Methods The active compounds and predicted targets of H. diffusa and S. barbata were collected from TCMSP and STITCH database. Cervical cancer disease targets were downloaded on the DisGeNET website. Cytoscape software was used to construct protein-protein interaction(PPI) network of common target for drugs and cervical cancer based on the data of String platform. CytoHubba was used to analyze the hub genes and construct a network diagram of the target. The network of "active compounds-target-pathways" was established and Schrodinger software was used for verification of active compounds via molecular docking with targets. Results "Active compounds-target-pathways" network showed that there were 25 major active compounds, 38 major target related with 18 signaling pathways. Molecular docking results showed that 25 active compounds were successfully docked with some or all of the 38 target. Conclusion H. diffusa and S. barbata may promote the apoptosis of cervical cancer cells through multi-compound, multi-target, and multi-pathway.

关 键 词：宫颈癌 白花蛇舌草 半枝莲 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]